PC-Compounds ::= { { id { id cid 46377925 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 15, 20, 27, 28, 27, 8, 9, 13, 15, 19, 20, 21, 47, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 46, 22, 23, 25, 48, 26, 49, 25, 26, 27, 50, 51, 29, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 46826, 10, -4 }, { -18606, 10, -4 }, { -74325, 10, -4 }, { -81745, 10, -4 }, { 69431, 10, -4 }, { 23565, 10, -4 }, { -1809, 10, -3 }, { 69461, 10, -4 }, { 8237, 10, -3 }, { 72429, 10, -4 }, { 85759, 10, -4 }, { 85576, 10, -4 }, { 66116, 10, -4 }, { 51093, 10, -4 }, { 29077, 10, -4 }, { 21847, 10, -4 }, { 8072, 10, -4 }, { 2036, 10, -4 }, { 10152, 10, -4 }, { -12325, 10, -4 }, { -31717, 10, -4 }, { -41344, 10, -4 }, { -35507, 10, -4 }, { -58554, 10, -4 }, { -54762, 10, -4 }, { -48925, 10, -4 }, { -72547, 10, -4 }, { -87725, 10, -4 }, { -87639, 10, -4 }, { 76886, 10, -4 }, { 59725, 10, -4 }, { 82024, 10, -4 }, { 90386, 10, -4 }, { 64255, 10, -4 }, { 72855, 10, -4 }, { 78526, 10, -4 }, { 95635, 10, -4 }, { 9393, 10, -3 }, { 86992, 10, -4 }, { 68874, 10, -4 }, { 71799, 10, -4 }, { 47659, 10, -4 }, { 45753, 10, -4 }, { 26589, 10, -4 }, { 2218, 10, -4 }, { 6384, 10, -4 }, { -12036, 10, -4 }, { -39191, 10, -4 }, { -28103, 10, -4 }, { -62113, 10, -4 }, { -51414, 10, -4 }, { -91695, 10, -4 }, { -93964, 10, -4 }, { -97746, 10, -4 }, { -83511, 10, -4 }, { -81279, 10, -4 } }, y { { 22807, 10, -4 }, { 30172, 10, -4 }, { -20328, 10, -4 }, { 63, 10, -4 }, { -10879, 10, -4 }, { 10329, 10, -4 }, { 7898, 10, -4 }, { -14447, 10, -4 }, { -13929, 10, -4 }, { -29322, 10, -4 }, { -28789, 10, -4 }, { -33275, 10, -4 }, { 3262, 10, -4 }, { 5278, 10, -4 }, { 22419, 10, -4 }, { 34205, 10, -4 }, { 33541, 10, -4 }, { 21283, 10, -4 }, { 10076, 10, -4 }, { 20263, 10, -4 }, { 4073, 10, -4 }, { 13206, 10, -4 }, { -8824, 10, -4 }, { -3456, 10, -4 }, { 9442, 10, -4 }, { -12588, 10, -4 }, { -7368, 10, -4 }, { -25366, 10, -4 }, { -39746, 10, -4 }, { -851, 10, -3 }, { -12499, 10, -4 }, { -11479, 10, -4 }, { -7908, 10, -4 }, { -35291, 10, -4 }, { -31637, 10, -4 }, { -34718, 10, -4 }, { -30723, 10, -4 }, { -28616, 10, -4 }, { -4412, 10, -3 }, { 6474, 10, -4 }, { 9568, 10, -4 }, { 2226, 10, -4 }, { -659, 10, -4 }, { 43753, 10, -4 }, { 42669, 10, -4 }, { 172, 10, -4 }, { 604, 10, -4 }, { 2335, 10, -3 }, { -16036, 10, -4 }, { 16703, 10, -4 }, { -2273, 10, -3 }, { -24829, 10, -4 }, { -19301, 10, -4 }, { -43922, 10, -4 }, { -4045, 10, -3 }, { -45887, 10, -4 } }, z { { 5046, 10, -4 }, { -6667, 10, -4 }, { 2367, 10, -4 }, { -532, 10, -3 }, { 2738, 10, -4 }, { 325, 10, -4 }, { 696, 10, -4 }, { -11519, 10, -4 }, { 9004, 10, -4 }, { -13477, 10, -4 }, { 7718, 10, -4 }, { -685, 10, -3 }, { 4464, 10, -4 }, { 2931, 10, -4 }, { 2818, 10, -4 }, { 3707, 10, -4 }, { 1923, 10, -4 }, { -659, 10, -4 }, { -1354, 10, -4 }, { -2571, 10, -4 }, { 1, 10, -2 }, { -4197, 10, -4 }, { 3825, 10, -4 }, { -1047, 10, -4 }, { -477, 10, -3 }, { 3252, 10, -4 }, { -1644, 10, -4 }, { 2215, 10, -4 }, { 6943, 10, -4 }, { -17017, 10, -4 }, { -16126, 10, -4 }, { 1969, 10, -3 }, { 4526, 10, -4 }, { -9235, 10, -4 }, { -2418, 10, -3 }, { 13459, 10, -4 }, { 12057, 10, -4 }, { -1222, 10, -3 }, { -7467, 10, -4 }, { 14603, 10, -4 }, { -2503, 10, -4 }, { -699, 10, -3 }, { 10439, 10, -4 }, { 5733, 10, -4 }, { 2626, 10, -4 }, { -3676, 10, -4 }, { 4362, 10, -4 }, { -7237, 10, -4 }, { 7193, 10, -4 }, { -8144, 10, -4 }, { 6248, 10, -4 }, { -7982, 10, -4 }, { 8872, 10, -4 }, { 6952, 10, -4 }, { 17061, 10, -4 }, { 483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3ABC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 663671, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 11312052158440739660", "10066227 49 18411418449295600867", "10209105 3 18409444757325579039", "10411042 1 18410009935930034576", "10533779 47 18341057410558376627", "10669705 251 18272374144665794782", "10740516 88 18409175423726113835", "11409948 8 18201704139546296378", "11411753 3 18266156402021399248", "11456790 92 17275108349128415619", "11761917 87 18262812855942957315", "11828532 37 18335430105446976514", "12342043 65 18341603799139788984", "13248334 5 18266177421802400976", "13974486 7 18334564717235556842", "14216079 64 18413106148146723588", "14428016 167 18411976983659080423", "14565420 104 10879995749045504548", "14617042 71 8574437538822791383", "14931854 50 17748821887015008810", "15152005 304 18339091465934896202", "15152005 77 18273209790281873535", "15198563 99 16588012486149253613", "15347591 1 18411699864344431312", "15510800 12 18410298007791265410", "15773216 30 18263930011640283028", "16990366 60 18411138035170355750", "16993089 31 18260824921518763167", "16994733 274 10231747882189500572", "18335252 98 18412823595745606264", "19301679 30 18130792209979162428", "19841028 212 18410291424070261120", "20165401 70 18271241720117859038", "2026 5 18410854343553592843", "20609170 94 18342748396157350414", "20982279 24 17750245854402349219", "21130935 74 18197780106177577369", "21267235 1 18334575798145054705", "212700 22 18412256221142660494", "21682296 61 18413109438018235096", "23523787 8 15213023748216140264", "23569917 315 18189620613662319323", "23569943 247 18337393734055014323", "25025965 108 18059842996798147679", "255183 451 18261112985149872820", "2835820 83 18339080394263243370", "2851757 41 18412269407029999238", "33532 11 18411698811369392692", "3918712 181 8358251528468257590", "406291 66 18411136918494994890", "5718773 13 18411418385018894948", "636775 8 18269280076522522126", "9831232 110 18338234869752113284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 33, 10, 0 }, { 48, 10, -1 }, { 88, 10, -2 }, { 261, 10, -2 }, { 123, 10, -2 }, { -8, 10, -2 }, { 4661, 10, -2 }, { 111, 10, -2 }, { -272, 10, -2 }, { 14, 10, -2 }, { -111, 10, -2 }, { 39, 10, -2 }, { 295, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 117525, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 24, 6, 48, 46, 4, 34, 53, 36, 13, 42, 41, 38, 22, 32, 50, 17, 54, 15, 30, 8, 47, 14, 16, 21, 33, 51, 35, 31, 49, 52, 12, 28, 56, 20, 10, 26, 39, 2, 23, 19, 44, 29, 25, 27, 5, 43, 37, 11, 18, 45, 3, 9, 55, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.33", "13 0.27", "14 0.23", "15 0.41", "16 -0.15", "17 -0.15", "18 0.09", "19 0.16", "2 -0.57", "20 0.54", "21 0.12", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.63", "28 0.28", "3 -0.43", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.62", "7 -0.55", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "6 21 22 23 24 25 26 rings", "6 5 8 9 10 11 12 rings", "6 6 15 16 17 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }